Novel azaborastannylenes by DFT.

We have reached at novel tricyclic stannylenes that include singlet (s) and triplet (t) mono-, di-, tri-, tetra-, and pentaaza-7-boratricyclo[1.1.1.0^1,7.0^7,3.0^7,5]hexa-2-stannylenes. Singlet our stanylenes are ground states and more stable than their corresponding triplets. They are compared and contrasted with respect to their geometrical parameters, stability (ΔΕ s-t), heat of hydrogenation (ΔE H), nucleophilicity (N), electrophilicity (ω), and isodesmic reactions at B3LYP/AUG-cc-pVTZ//B3LYP/6-311++G** level of theory. The highest stability belong to the singlet 1,3-diaza-7-boratricyclo[1.1.1.0^1,7.0^7,3.0^7,5]hexa-2-stannylene which shows the highest value of ΔE s-t. Boracyclics singlet 1,4 diaza-7-boratricyclo[1.1.1.0^1,7.0^7,3.,0^7,5]hexa-2-stannylene and 1,4,6-triaza-7-boratricyclo[1.1.1.0^1,7.0^7,3.,0^7,5]hexa-2-stannylene with coordinate covalent bond between nitrogen and stannylene center have low ω. We have reached novel borastannylenes with an unprecedented common frame work that can accommodate up to five nitrogen heteroatoms. All species appear as ground state minima on their energy surface, for showing no negative force constant. Singlets 7-boratricyclo[1.1.1.0^1,7.0^7,3.0^7,5]hexa-2-stannylenes (1 s -20 s ) are ground states and more stable than their corresponding triplets (1 t -20 t ). They are compared and contrasted with respect to their geometrical parameters, stability (ΔΕ s-t), heat of hydrogenation (ΔE H), nucleophilicity (N), electrophilicity (ω), and isodesmic reactions at B3LYP/AUG-cc-pVTZ//B3LYP/6–311++G** level of theory. The highest stability belong to the singlet 1,3-diaza-7-boratricyclo[1.1.1.0^1,7.0^7,3.0^7,5]hexa-2-stannylene (5) which shows the highest value of ΔE s-t. Boracyclics singlet 1,4,6-triaza-7-boratricyclo[1.1.1.0^1,7.0^7,3.0^7,5]hexa-2-stannylene (14 s ) with coordinate covalent bond between nitrogen and stannylene center and 1,4,5,6-teraaza-7-boratricyclo[1.1.1.0^1,7.0^7,3.0^7,5]hexa-2-stannylene (18 s ) with high LP N → LP* Sn interactions have low ω. Also, the highest band gap (ΔΕ HOMO–LUMO) belong to theirs. Our investigation introduces novel stannylene with possible applications in chemistry such as semiconductors, cumulated multi-dentate legends, etc. [ABSTRACT FROM AUTHOR]